2-chloro-5-phenylpyridine-3-carboxylic acid

• ChemBase ID: 290924
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: O=C(O)c1c(Cl)ncc(c2ccccc2)c1
• Canonical SMILES: OC(=O)c1cc(cnc1Cl)c1ccccc1
• InChI: InChI=1S/C12H8ClNO2/c13-11-10(12(15)16)6-9(7-14-11)8-4-2-1-3-5-8/h1-7H,(H,15,16)
• InChIKey: NBOKAEBXNZKDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-phenylpyridine-3-carboxylic acid
• Synonyms: 2-Chloro-5-phenylnicotinic acid

Database IDs

• CAS Number: 117449-73-7
• PubChem SID: 180676455
• PubChem CID: 14098505

CALCULATED PROPERTIES

• Acid pKa: 3.601803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9908776
• LogD (pH = 7.4): -0.45784447
• Log P: 2.8846035
• Molar Refractivity: 62.1596 cm^3
• Polarizability: 24.647188 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%